相位结晶学软件。

Phaser crystallographic software.

作者信息

McCoy Airlie J, Grosse-Kunstleve Ralf W, Adams Paul D, Winn Martyn D, Storoni Laurent C, Read Randy J

出版信息

J Appl Crystallogr. 2007 Aug 1;40(Pt 4):658-674. doi: 10.1107/S0021889807021206. Epub 2007 Jul 13.

Abstract

Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likelihood and multivariate statistics. For molecular replacement, the new algorithms have proved to be significantly better than traditional methods in discriminating correct solutions from noise, and for single-wavelength anomalous dispersion experimental phasing, the new algorithms, which account for correlations between F(+) and F(-), give better phases (lower mean phase error with respect to the phases given by the refined structure) than those that use mean F and anomalous differences DeltaF. One of the design concepts of Phaser was that it be capable of a high degree of automation. To this end, Phaser (written in C++) can be called directly from Python, although it can also be called using traditional CCP4 keyword-style input. Phaser is a platform for future development of improved phasing methods and their release, including source code, to the crystallographic community.

摘要

Phaser是一个通过分子置换和实验定相方法来确定大分子晶体结构相位的程序。Phaser中实现的新型定相算法是利用最大似然法和多元统计方法开发的。对于分子置换,新算法在从噪声中区分正确解方面已被证明明显优于传统方法;对于单波长反常色散实验定相,考虑F(+)和F(-)之间相关性的新算法比使用平均F和反常差值DeltaF的算法能给出更好的相位(相对于精修结构给出的相位,平均相位误差更低)。Phaser的设计理念之一是它能够实现高度自动化。为此,Phaser(用C++编写)可以直接从Python调用,不过它也可以使用传统的CCP4关键字样式输入来调用。Phaser是改进定相方法及其向晶体学界发布(包括源代码)的未来开发平台。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fdcd/2648663/af84ac55beae/j-40-00658-fig1.jpg

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